REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fbn_1_D DATA FIRST_RESID 17 DATA SEQUENCE SDQNPLPTRF EVELEFIQSL ANIQYVTYLL TQQQIWKSPN FKNYLKYLEY DATA SEQUENCE WCNPPYSQCI VYPNCLFILK LLNGFMESAI VNEDGLLEGL DELP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.605 174.600 0.008 0.000 1.055 17 S CA 0.000 58.204 58.200 0.007 0.000 1.107 17 S CB 0.000 63.203 63.200 0.006 0.000 0.593 18 D N 1.509 121.914 120.400 0.009 0.000 2.616 18 D HA 0.574 5.214 4.640 0.000 0.000 0.260 18 D C -0.199 176.108 176.300 0.011 0.000 1.158 18 D CA -0.471 53.535 54.000 0.010 0.000 1.085 18 D CB 0.314 41.120 40.800 0.010 0.000 1.222 18 D HN 0.123 nan 8.370 nan 0.000 0.626 19 Q N 0.452 120.260 119.800 0.012 0.000 2.235 19 Q HA 0.383 4.723 4.340 0.000 0.000 0.256 19 Q C -0.488 175.522 176.000 0.017 0.000 0.951 19 Q CA -0.692 55.119 55.803 0.014 0.000 0.890 19 Q CB 0.913 29.659 28.738 0.014 0.000 1.279 19 Q HN 0.252 nan 8.270 nan 0.000 0.444 20 N N 2.338 121.049 118.700 0.019 0.000 2.395 20 N HA 0.143 4.884 4.740 0.000 0.000 0.246 20 N C -2.157 173.369 175.510 0.027 0.000 1.246 20 N CA -0.554 52.511 53.050 0.024 0.000 0.879 20 N CB -0.349 38.153 38.487 0.026 0.000 1.098 20 N HN 0.257 nan 8.380 nan 0.000 0.444 21 P HA 0.271 nan 4.420 nan 0.000 0.276 21 P C -0.139 177.186 177.300 0.042 0.000 1.252 21 P CA -0.476 62.645 63.100 0.035 0.000 0.802 21 P CB 0.714 32.437 31.700 0.039 0.000 1.035 22 L N 1.673 122.922 121.223 0.043 0.000 2.439 22 L HA 0.381 4.722 4.340 0.000 0.000 0.261 22 L C -1.846 175.065 176.870 0.067 0.000 1.153 22 L CA -1.826 53.044 54.840 0.050 0.000 0.808 22 L CB -0.171 41.914 42.059 0.043 0.000 1.126 22 L HN 0.299 nan 8.230 nan 0.000 0.460 23 P HA 0.147 nan 4.420 nan 0.000 0.271 23 P C -0.544 176.828 177.300 0.121 0.000 1.218 23 P CA -0.338 62.828 63.100 0.110 0.000 0.780 23 P CB 0.542 32.311 31.700 0.115 0.000 0.901 24 T N 1.314 115.963 114.554 0.158 0.000 2.828 24 T HA 0.108 4.459 4.350 0.000 0.000 0.290 24 T C 1.480 176.316 174.700 0.226 0.000 1.019 24 T CA -0.385 61.823 62.100 0.181 0.000 1.031 24 T CB 0.548 69.545 68.868 0.216 0.000 1.001 24 T HN 0.387 nan 8.240 nan 0.000 0.531 25 R N 0.559 121.191 120.500 0.220 0.000 2.105 25 R HA -0.114 4.226 4.340 0.000 0.000 0.239 25 R C 2.075 178.586 176.300 0.352 0.000 1.135 25 R CA 1.581 57.826 56.100 0.242 0.000 0.967 25 R CB -0.375 30.045 30.300 0.201 0.000 0.861 25 R HN 0.715 nan 8.270 nan 0.000 0.442 26 F N 1.511 121.604 119.950 0.239 0.000 2.075 26 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 26 F C 1.751 177.783 175.800 0.387 0.000 1.113 26 F CA 1.879 60.084 58.000 0.341 0.000 1.218 26 F CB 0.000 39.161 39.000 0.267 0.000 0.984 26 F HN 0.077 nan 8.300 nan 0.000 0.472 27 E N -0.251 120.286 120.200 0.562 0.000 2.204 27 E HA -0.154 4.196 4.350 0.000 0.000 0.194 27 E C 2.237 178.970 176.600 0.223 0.000 0.989 27 E CA 1.174 57.792 56.400 0.364 0.000 0.824 27 E CB -0.228 29.657 29.700 0.310 0.000 0.756 27 E HN 0.326 nan 8.360 nan 0.000 0.477 28 V N 1.552 121.607 119.914 0.235 0.000 2.323 28 V HA -0.223 3.897 4.120 0.000 0.000 0.244 28 V C 2.024 178.260 176.094 0.238 0.000 1.041 28 V CA 1.804 64.225 62.300 0.201 0.000 1.025 28 V CB -0.323 31.606 31.823 0.177 0.000 0.656 28 V HN 0.227 nan 8.190 nan 0.000 0.451 29 E N -0.172 120.211 120.200 0.305 0.000 2.107 29 E HA -0.198 4.152 4.350 0.000 0.000 0.191 29 E C 2.127 178.811 176.600 0.140 0.000 0.982 29 E CA 1.032 57.664 56.400 0.387 0.000 0.809 29 E CB -0.200 29.860 29.700 0.600 0.000 0.756 29 E HN 0.400 nan 8.360 nan 0.000 0.459 30 L N 1.871 123.086 121.223 -0.014 0.000 2.043 30 L HA -0.239 4.102 4.340 0.000 0.000 0.212 30 L C 2.280 178.956 176.870 -0.323 0.000 1.075 30 L CA 1.987 56.505 54.840 -0.537 0.000 0.752 30 L CB -0.277 41.584 42.059 -0.331 0.000 0.891 30 L HN 0.101 nan 8.230 nan 0.000 0.432 31 E N -1.673 118.487 120.200 -0.067 0.000 2.112 31 E HA -0.230 4.120 4.350 0.000 0.000 0.190 31 E C 2.142 178.748 176.600 0.009 0.000 0.979 31 E CA 0.796 57.185 56.400 -0.018 0.000 0.814 31 E CB -0.342 29.389 29.700 0.052 0.000 0.762 31 E HN 0.501 nan 8.360 nan 0.000 0.460 32 F N 1.630 121.552 119.950 -0.047 0.000 2.084 32 F HA -0.118 4.409 4.527 0.001 0.000 0.296 32 F C 2.146 177.926 175.800 -0.033 0.000 1.111 32 F CA 1.546 59.556 58.000 0.016 0.000 1.224 32 F CB -0.456 38.617 39.000 0.121 0.000 0.991 32 F HN 0.042 nan 8.300 nan 0.000 0.471 33 I N 0.368 120.807 120.570 -0.218 0.000 2.248 33 I HA -0.362 3.808 4.170 0.000 0.000 0.248 33 I C 2.067 177.966 176.117 -0.364 0.000 1.107 33 I CA 1.749 62.810 61.300 -0.399 0.000 1.373 33 I CB -0.348 37.318 38.000 -0.558 0.000 1.055 33 I HN 0.354 nan 8.210 nan 0.000 0.418 34 Q N -0.287 119.327 119.800 -0.311 0.000 2.435 34 Q HA -0.112 4.228 4.340 0.000 0.000 0.207 34 Q C 2.157 178.055 176.000 -0.171 0.000 0.956 34 Q CA 1.291 56.980 55.803 -0.190 0.000 0.917 34 Q CB -0.005 28.674 28.738 -0.099 0.000 0.997 34 Q HN 0.653 nan 8.270 nan 0.000 0.497 35 S N 0.211 115.779 115.700 -0.220 0.000 2.481 35 S HA -0.016 4.454 4.470 0.000 0.000 0.231 35 S C 1.738 176.296 174.600 -0.070 0.000 0.996 35 S CA 0.398 58.471 58.200 -0.213 0.000 0.942 35 S CB -0.202 62.802 63.200 -0.327 0.000 0.768 35 S HN 0.331 nan 8.310 nan 0.000 0.520 36 L N 0.779 121.927 121.223 -0.125 0.000 2.610 36 L HA 0.211 4.552 4.340 0.000 0.000 0.232 36 L C 2.514 179.365 176.870 -0.032 0.000 1.149 36 L CA 0.619 55.427 54.840 -0.053 0.000 0.872 36 L CB -0.531 41.442 42.059 -0.143 0.000 0.992 36 L HN 0.471 nan 8.230 nan 0.000 0.447 37 A N -0.366 122.419 122.820 -0.058 0.000 2.238 37 A HA -0.031 4.289 4.320 0.000 0.000 0.208 37 A C 0.722 178.276 177.584 -0.050 0.000 1.177 37 A CA 0.183 52.192 52.037 -0.047 0.000 0.804 37 A CB -0.483 18.474 19.000 -0.072 0.000 0.823 37 A HN 0.372 nan 8.150 nan 0.000 0.482 38 N N 0.659 119.347 118.700 -0.020 0.000 2.511 38 N HA 0.297 5.037 4.740 0.000 0.000 0.249 38 N C 0.669 176.213 175.510 0.055 0.000 0.971 38 N CA -0.627 52.425 53.050 0.002 0.000 0.938 38 N CB 0.409 38.889 38.487 -0.012 0.000 1.131 38 N HN -0.008 nan 8.380 nan 0.000 0.505 39 I N 1.884 122.469 120.570 0.025 0.000 2.286 39 I HA -0.219 3.951 4.170 0.000 0.000 0.248 39 I C 1.909 178.047 176.117 0.035 0.000 1.115 39 I CA 1.033 62.345 61.300 0.020 0.000 1.392 39 I CB -0.835 37.169 38.000 0.007 0.000 1.065 39 I HN 0.644 nan 8.210 nan 0.000 0.418 40 Q N 0.126 119.956 119.800 0.050 0.000 2.045 40 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 40 Q C 2.253 178.334 176.000 0.134 0.000 0.991 40 Q CA 1.883 57.729 55.803 0.071 0.000 0.851 40 Q CB -1.303 27.468 28.738 0.055 0.000 0.911 40 Q HN 0.530 nan 8.270 nan 0.000 0.418 41 Y N 1.689 122.001 120.300 0.021 0.000 2.114 41 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 41 Y C 2.386 178.365 175.900 0.131 0.000 1.143 41 Y CA 1.127 59.267 58.100 0.066 0.000 1.135 41 Y CB -0.483 37.982 38.460 0.009 0.000 0.980 41 Y HN -0.120 nan 8.280 nan 0.000 0.499 42 V N -0.330 119.542 119.914 -0.070 0.000 2.332 42 V HA -0.375 3.745 4.120 0.000 0.000 0.248 42 V C 2.324 178.352 176.094 -0.110 0.000 1.055 42 V CA 2.422 64.634 62.300 -0.146 0.000 1.038 42 V CB -1.294 30.490 31.823 -0.065 0.000 0.651 42 V HN 0.484 nan 8.190 nan 0.000 0.450 43 T N -0.739 113.788 114.554 -0.046 0.000 2.607 43 T HA -0.318 4.032 4.350 0.000 0.000 0.267 43 T C 1.719 176.412 174.700 -0.011 0.000 1.049 43 T CA 2.437 64.517 62.100 -0.033 0.000 1.162 43 T CB -0.503 68.370 68.868 0.008 0.000 0.863 43 T HN 0.657 nan 8.240 nan 0.000 0.424 44 Y N 1.666 121.913 120.300 -0.087 0.000 2.181 44 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 44 Y C 2.006 177.846 175.900 -0.099 0.000 1.179 44 Y CA 1.248 59.305 58.100 -0.072 0.000 1.179 44 Y CB -0.468 37.971 38.460 -0.035 0.000 0.973 44 Y HN 0.168 nan 8.280 nan 0.000 0.519 45 L N -0.409 120.638 121.223 -0.294 0.000 2.056 45 L HA -0.224 4.116 4.340 0.000 0.000 0.207 45 L C 2.395 179.255 176.870 -0.017 0.000 1.078 45 L CA 1.093 55.743 54.840 -0.316 0.000 0.749 45 L CB -0.617 41.330 42.059 -0.187 0.000 0.901 45 L HN 0.338 nan 8.230 nan 0.000 0.433 46 L N -0.242 121.002 121.223 0.036 0.000 2.275 46 L HA -0.088 4.252 4.340 0.000 0.000 0.215 46 L C 1.530 178.439 176.870 0.066 0.000 1.119 46 L CA 1.301 56.180 54.840 0.064 0.000 0.790 46 L CB -0.735 41.226 42.059 -0.163 0.000 0.919 46 L HN 0.415 nan 8.230 nan 0.000 0.443 47 T N -2.749 111.788 114.554 -0.028 0.000 3.273 47 T HA 0.326 4.676 4.350 0.000 0.000 0.242 47 T C -0.151 174.477 174.700 -0.121 0.000 1.228 47 T CA -0.501 61.576 62.100 -0.039 0.000 1.173 47 T CB 0.495 69.340 68.868 -0.039 0.000 1.134 47 T HN -0.003 nan 8.240 nan 0.000 0.635 48 Q N 1.521 121.288 119.800 -0.055 0.000 2.365 48 Q HA 0.358 4.699 4.340 0.000 0.000 0.269 48 Q C 1.117 177.080 176.000 -0.061 0.000 1.061 48 Q CA -0.803 54.883 55.803 -0.196 0.000 0.816 48 Q CB 1.955 30.445 28.738 -0.412 0.000 1.325 48 Q HN 0.358 nan 8.270 nan 0.000 0.446 49 Q N 2.426 122.172 119.800 -0.090 0.000 2.123 49 Q HA -0.103 4.237 4.340 0.000 0.000 0.196 49 Q C 0.670 176.629 176.000 -0.068 0.000 0.958 49 Q CA 1.466 57.249 55.803 -0.033 0.000 0.841 49 Q CB -0.051 28.669 28.738 -0.030 0.000 0.915 49 Q HN 0.821 nan 8.270 nan 0.000 0.455 50 Q N 0.803 120.508 119.800 -0.159 0.000 2.062 50 Q HA 0.050 4.390 4.340 0.000 0.000 0.196 50 Q C 2.446 178.283 176.000 -0.270 0.000 0.967 50 Q CA 1.354 57.055 55.803 -0.170 0.000 0.832 50 Q CB -0.087 28.555 28.738 -0.160 0.000 0.899 50 Q HN 0.632 nan 8.270 nan 0.000 0.442 51 I N -2.578 117.664 120.570 -0.547 0.000 2.530 51 I HA -0.175 3.996 4.170 0.000 0.000 0.257 51 I C 0.986 176.676 176.117 -0.712 0.000 1.179 51 I CA 1.293 62.113 61.300 -0.800 0.000 1.440 51 I CB -0.457 36.713 38.000 -1.383 0.000 1.087 51 I HN 0.200 nan 8.210 nan 0.000 0.440 52 W N 1.471 122.736 121.300 -0.058 0.000 3.278 52 W HA 0.266 4.927 4.660 0.000 0.000 0.308 52 W C 2.150 178.672 176.519 0.005 0.000 1.253 52 W CA -0.633 56.710 57.345 -0.003 0.000 1.759 52 W CB -0.017 29.438 29.460 -0.008 0.000 1.093 52 W HN -0.112 nan 8.180 nan 0.000 0.648 53 K N 0.879 121.342 120.400 0.105 0.000 2.209 53 K HA -0.066 4.254 4.320 0.000 0.000 0.204 53 K C 0.845 177.484 176.600 0.065 0.000 1.048 53 K CA 1.146 57.475 56.287 0.069 0.000 0.940 53 K CB -0.140 32.369 32.500 0.014 0.000 0.729 53 K HN 0.029 nan 8.250 nan 0.000 0.451 54 S N -0.556 115.180 115.700 0.060 0.000 2.570 54 S HA 0.307 4.777 4.470 0.000 0.000 0.286 54 S C -2.348 172.323 174.600 0.119 0.000 1.099 54 S CA -1.453 56.787 58.200 0.067 0.000 0.913 54 S CB 1.979 65.195 63.200 0.028 0.000 1.085 54 S HN -0.192 nan 8.310 nan 0.000 0.480 55 P HA 0.029 nan 4.420 nan 0.000 0.233 55 P C 0.587 177.976 177.300 0.148 0.000 1.167 55 P CA 0.583 63.772 63.100 0.149 0.000 0.770 55 P CB -0.185 31.578 31.700 0.104 0.000 0.837 56 N N 0.536 119.298 118.700 0.104 0.000 2.055 56 N HA -0.231 4.509 4.740 0.000 0.000 0.200 56 N C 1.407 177.002 175.510 0.143 0.000 1.037 56 N CA 1.422 54.521 53.050 0.081 0.000 0.881 56 N CB -1.484 37.023 38.487 0.033 0.000 1.075 56 N HN 0.114 nan 8.380 nan 0.000 0.470 57 F N 1.575 121.540 119.950 0.024 0.000 2.102 57 F HA -0.153 4.374 4.527 0.000 0.000 0.298 57 F C 2.353 178.305 175.800 0.254 0.000 1.105 57 F CA 1.630 59.673 58.000 0.072 0.000 1.239 57 F CB -0.254 38.632 39.000 -0.191 0.000 0.991 57 F HN 0.026 nan 8.300 nan 0.000 0.474 58 K N 0.157 120.849 120.400 0.488 0.000 2.044 58 K HA -0.264 4.056 4.320 0.000 0.000 0.210 58 K C 1.833 178.573 176.600 0.234 0.000 1.049 58 K CA 2.030 58.563 56.287 0.410 0.000 0.927 58 K CB -0.290 32.428 32.500 0.363 0.000 0.713 58 K HN 0.235 nan 8.250 nan 0.000 0.443 59 N N -0.183 118.631 118.700 0.191 0.000 2.188 59 N HA -0.171 4.569 4.740 0.000 0.000 0.184 59 N C 1.602 177.221 175.510 0.182 0.000 1.018 59 N CA 1.012 54.154 53.050 0.153 0.000 0.858 59 N CB -0.489 38.068 38.487 0.116 0.000 0.989 59 N HN 0.289 nan 8.380 nan 0.000 0.426 60 Y N 1.809 122.104 120.300 -0.009 0.000 2.133 60 Y HA -0.019 4.531 4.550 0.001 0.000 0.287 60 Y C 2.178 178.130 175.900 0.087 0.000 1.134 60 Y CA 1.148 59.236 58.100 -0.020 0.000 1.133 60 Y CB -0.609 37.707 38.460 -0.240 0.000 0.987 60 Y HN -0.055 nan 8.280 nan 0.000 0.502 61 L N 0.044 121.250 121.223 -0.028 0.000 2.081 61 L HA -0.274 4.066 4.340 0.000 0.000 0.212 61 L C 2.443 179.316 176.870 0.006 0.000 1.080 61 L CA 1.978 56.799 54.840 -0.030 0.000 0.754 61 L CB -0.561 41.553 42.059 0.091 0.000 0.893 61 L HN 0.130 nan 8.230 nan 0.000 0.433 62 K N -0.175 120.266 120.400 0.067 0.000 2.103 62 K HA -0.233 4.087 4.320 0.000 0.000 0.204 62 K C 2.141 178.775 176.600 0.057 0.000 1.052 62 K CA 1.292 57.616 56.287 0.061 0.000 0.945 62 K CB -0.474 32.078 32.500 0.087 0.000 0.722 62 K HN 0.282 nan 8.250 nan 0.000 0.443 63 Y N 0.645 120.928 120.300 -0.028 0.000 2.207 63 Y HA -0.141 4.410 4.550 0.001 0.000 0.287 63 Y C 1.304 177.209 175.900 0.008 0.000 1.156 63 Y CA 1.600 59.696 58.100 -0.007 0.000 1.182 63 Y CB -0.159 38.306 38.460 0.009 0.000 0.979 63 Y HN 0.016 nan 8.280 nan 0.000 0.521 64 L N 0.674 121.721 121.223 -0.293 0.000 2.549 64 L HA -0.140 4.200 4.340 0.000 0.000 0.229 64 L C 1.779 178.411 176.870 -0.397 0.000 1.158 64 L CA 0.965 55.549 54.840 -0.428 0.000 0.842 64 L CB -0.461 41.454 42.059 -0.239 0.000 0.952 64 L HN 0.348 nan 8.230 nan 0.000 0.452 65 E N -0.467 119.586 120.200 -0.244 0.000 2.515 65 E HA -0.201 4.149 4.350 0.000 0.000 0.201 65 E C 1.590 178.066 176.600 -0.206 0.000 1.071 65 E CA 0.402 56.703 56.400 -0.165 0.000 0.880 65 E CB 0.079 29.733 29.700 -0.076 0.000 0.828 65 E HN 0.663 nan 8.360 nan 0.000 0.540 66 Y N -2.557 117.517 120.300 -0.376 0.000 2.497 66 Y HA -0.094 4.456 4.550 0.000 0.000 0.292 66 Y C 1.212 176.805 175.900 -0.511 0.000 1.137 66 Y CA 0.259 58.042 58.100 -0.528 0.000 1.285 66 Y CB -0.800 37.148 38.460 -0.854 0.000 0.991 66 Y HN 0.051 nan 8.280 nan 0.000 0.556 67 W N -0.713 120.120 121.300 -0.779 0.000 2.825 67 W HA 0.043 4.703 4.660 -0.001 0.000 0.243 67 W C 1.554 177.992 176.519 -0.136 0.000 1.293 67 W CA 0.375 57.458 57.345 -0.437 0.000 1.403 67 W CB -0.157 28.990 29.460 -0.522 0.000 1.134 67 W HN 0.159 nan 8.180 nan 0.000 0.666 68 C N -0.339 118.997 119.300 0.060 0.000 2.563 68 C HA 0.101 4.562 4.460 0.000 0.000 0.268 68 C C 0.740 175.787 174.990 0.095 0.000 1.365 68 C CA 0.172 59.235 59.018 0.075 0.000 1.754 68 C CB -1.677 26.080 27.740 0.029 0.000 1.932 68 C HN 0.181 nan 8.230 nan 0.000 0.536 69 N N 0.489 119.258 118.700 0.114 0.000 2.471 69 N HA 0.471 5.211 4.740 0.000 0.000 0.288 69 N C -3.024 172.604 175.510 0.196 0.000 1.220 69 N CA -1.165 51.963 53.050 0.130 0.000 0.893 69 N CB 0.747 39.300 38.487 0.109 0.000 1.256 69 N HN -0.038 nan 8.380 nan 0.000 0.534 70 P HA 0.253 nan 4.420 nan 0.000 0.278 70 P C -1.936 175.411 177.300 0.079 0.000 1.258 70 P CA -1.213 61.954 63.100 0.112 0.000 0.811 70 P CB 0.391 32.129 31.700 0.063 0.000 1.063 71 P HA -0.042 nan 4.420 nan 0.000 0.233 71 P C 0.917 178.203 177.300 -0.022 0.000 1.167 71 P CA 0.998 64.043 63.100 -0.091 0.000 0.770 71 P CB -0.296 31.287 31.700 -0.196 0.000 0.837 72 Y N 1.626 121.995 120.300 0.115 0.000 2.040 72 Y HA -0.298 4.252 4.550 -0.000 0.000 0.275 72 Y C 2.804 178.902 175.900 0.331 0.000 1.171 72 Y CA 2.057 60.260 58.100 0.172 0.000 1.123 72 Y CB -1.518 36.911 38.460 -0.052 0.000 0.963 72 Y HN 0.044 nan 8.280 nan 0.000 0.493 73 S N -0.052 115.879 115.700 0.384 0.000 2.420 73 S HA -0.298 4.172 4.470 0.000 0.000 0.237 73 S C 1.512 176.230 174.600 0.197 0.000 1.023 73 S CA 1.612 59.976 58.200 0.274 0.000 0.991 73 S CB -0.648 62.659 63.200 0.179 0.000 0.792 73 S HN 0.601 nan 8.310 nan 0.000 0.488 74 Q N -0.338 119.567 119.800 0.175 0.000 2.472 74 Q HA 0.139 4.479 4.340 0.000 0.000 0.208 74 Q C 1.552 177.628 176.000 0.126 0.000 0.958 74 Q CA 0.807 56.679 55.803 0.116 0.000 0.932 74 Q CB -0.373 28.414 28.738 0.081 0.000 1.007 74 Q HN 0.677 nan 8.270 nan 0.000 0.508 75 C N 0.333 119.759 119.300 0.210 0.000 2.673 75 C HA 0.175 4.635 4.460 0.000 0.000 0.264 75 C C 0.827 175.866 174.990 0.081 0.000 1.304 75 C CA -0.644 58.498 59.018 0.206 0.000 1.727 75 C CB -0.185 27.804 27.740 0.415 0.000 1.932 75 C HN 0.355 nan 8.230 nan 0.000 0.563 76 I N 2.052 122.652 120.570 0.050 0.000 2.421 76 I HA 0.039 4.209 4.170 0.000 0.000 0.291 76 I C 1.114 177.185 176.117 -0.077 0.000 1.089 76 I CA 0.559 61.827 61.300 -0.054 0.000 1.354 76 I CB 0.323 38.300 38.000 -0.038 0.000 1.413 76 I HN 0.013 nan 8.210 nan 0.000 0.513 77 V N 7.489 127.305 119.914 -0.165 0.000 3.235 77 V HA -0.089 4.031 4.120 0.000 0.000 0.259 77 V C -0.126 175.709 176.094 -0.431 0.000 1.133 77 V CA 1.047 63.145 62.300 -0.336 0.000 1.128 77 V CB -0.639 30.880 31.823 -0.507 0.000 0.757 77 V HN 0.576 nan 8.190 nan 0.000 0.469 78 Y N -0.261 120.004 120.300 -0.058 0.000 2.592 78 Y HA 0.397 4.947 4.550 0.000 0.000 0.354 78 Y C -2.121 173.744 175.900 -0.058 0.000 1.063 78 Y CA -2.894 55.172 58.100 -0.057 0.000 1.205 78 Y CB 0.938 39.356 38.460 -0.070 0.000 1.106 78 Y HN 0.166 nan 8.280 nan 0.000 0.649 79 P HA 0.003 nan 4.420 nan 0.000 0.236 79 P C 1.096 178.433 177.300 0.062 0.000 1.177 79 P CA 0.804 63.933 63.100 0.048 0.000 0.773 79 P CB 0.595 32.315 31.700 0.033 0.000 0.878 80 N N 0.438 119.179 118.700 0.068 0.000 2.132 80 N HA -0.194 4.546 4.740 0.000 0.000 0.191 80 N C 1.777 177.350 175.510 0.105 0.000 1.015 80 N CA 1.739 54.836 53.050 0.077 0.000 0.864 80 N CB -1.372 37.145 38.487 0.050 0.000 1.006 80 N HN 0.325 nan 8.380 nan 0.000 0.430 81 C N 0.002 119.329 119.300 0.045 0.000 2.403 81 C HA -0.044 4.417 4.460 0.000 0.000 0.279 81 C C 2.567 177.558 174.990 0.000 0.000 1.269 81 C CA 0.255 59.270 59.018 -0.005 0.000 1.774 81 C CB -1.596 26.099 27.740 -0.075 0.000 1.993 81 C HN 0.355 nan 8.230 nan 0.000 0.496 82 L N -0.828 120.415 121.223 0.034 0.000 2.156 82 L HA 0.049 4.389 4.340 0.000 0.000 0.208 82 L C 2.700 179.620 176.870 0.083 0.000 1.095 82 L CA 1.510 56.373 54.840 0.038 0.000 0.770 82 L CB -0.751 41.342 42.059 0.057 0.000 0.914 82 L HN 0.362 nan 8.230 nan 0.000 0.439 83 F N 0.992 120.931 119.950 -0.017 0.000 2.084 83 F HA -0.215 4.313 4.527 0.002 0.000 0.296 83 F C 2.380 178.171 175.800 -0.015 0.000 1.111 83 F CA 1.442 59.435 58.000 -0.011 0.000 1.224 83 F CB -0.070 38.926 39.000 -0.008 0.000 0.991 83 F HN -0.145 nan 8.300 nan 0.000 0.471 84 I N 0.457 121.025 120.570 -0.002 0.000 2.208 84 I HA -0.265 3.905 4.170 0.000 0.000 0.245 84 I C 2.476 178.507 176.117 -0.143 0.000 1.097 84 I CA 1.300 62.533 61.300 -0.112 0.000 1.363 84 I CB -1.611 36.384 38.000 -0.008 0.000 1.051 84 I HN 0.316 nan 8.210 nan 0.000 0.413 85 L N 0.975 122.143 121.223 -0.092 0.000 2.093 85 L HA -0.146 4.194 4.340 0.000 0.000 0.208 85 L C 2.457 179.275 176.870 -0.087 0.000 1.085 85 L CA 1.857 56.654 54.840 -0.073 0.000 0.755 85 L CB -0.584 41.437 42.059 -0.064 0.000 0.904 85 L HN -0.014 nan 8.230 nan 0.000 0.435 86 K N -0.191 120.132 120.400 -0.128 0.000 2.026 86 K HA -0.099 4.221 4.320 0.000 0.000 0.208 86 K C 2.133 178.634 176.600 -0.164 0.000 1.048 86 K CA 1.718 57.926 56.287 -0.131 0.000 0.929 86 K CB -0.637 31.780 32.500 -0.138 0.000 0.713 86 K HN 0.393 nan 8.250 nan 0.000 0.439 87 L N 0.357 121.405 121.223 -0.291 0.000 1.970 87 L HA -0.226 4.114 4.340 0.000 0.000 0.212 87 L C 2.497 179.315 176.870 -0.086 0.000 1.071 87 L CA 0.843 55.541 54.840 -0.236 0.000 0.751 87 L CB -0.675 41.174 42.059 -0.349 0.000 0.889 87 L HN 0.107 nan 8.230 nan 0.000 0.432 88 L N 0.536 121.700 121.223 -0.098 0.000 2.051 88 L HA -0.266 4.074 4.340 0.000 0.000 0.214 88 L C 2.329 179.239 176.870 0.068 0.000 1.076 88 L CA 1.844 56.662 54.840 -0.035 0.000 0.758 88 L CB -0.956 41.083 42.059 -0.034 0.000 0.890 88 L HN 0.285 nan 8.230 nan 0.000 0.433 89 N N -0.285 118.439 118.700 0.039 0.000 2.120 89 N HA -0.114 4.626 4.740 0.000 0.000 0.188 89 N C 1.763 177.307 175.510 0.057 0.000 1.024 89 N CA 1.444 54.529 53.050 0.059 0.000 0.852 89 N CB -0.700 37.803 38.487 0.027 0.000 1.003 89 N HN 0.524 nan 8.380 nan 0.000 0.424 90 G N 0.122 108.943 108.800 0.034 0.000 2.404 90 G HA2 -0.242 3.718 3.960 0.000 0.000 0.215 90 G HA3 -0.242 3.718 3.960 0.000 0.000 0.215 90 G C 1.443 176.364 174.900 0.035 0.000 1.174 90 G CA 0.261 45.373 45.100 0.020 0.000 0.780 90 G HN 0.295 nan 8.290 nan 0.000 0.537 91 F N 0.966 120.870 119.950 -0.078 0.000 2.115 91 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 91 F C 2.571 178.314 175.800 -0.094 0.000 1.092 91 F CA 1.704 59.650 58.000 -0.090 0.000 1.245 91 F CB 0.077 39.011 39.000 -0.111 0.000 0.995 91 F HN 0.026 nan 8.300 nan 0.000 0.481 92 M N 0.187 119.840 119.600 0.089 0.000 2.296 92 M HA -0.139 4.341 4.480 0.000 0.000 0.265 92 M C 1.937 178.199 176.300 -0.064 0.000 1.064 92 M CA 1.357 56.666 55.300 0.014 0.000 1.109 92 M CB -1.208 31.454 32.600 0.104 0.000 1.396 92 M HN 0.302 nan 8.290 nan 0.000 0.430 93 E N -0.020 120.144 120.200 -0.060 0.000 2.072 93 E HA -0.108 4.242 4.350 0.000 0.000 0.191 93 E C 1.802 178.340 176.600 -0.103 0.000 0.985 93 E CA 1.682 58.048 56.400 -0.055 0.000 0.801 93 E CB -0.141 29.538 29.700 -0.035 0.000 0.750 93 E HN 0.535 nan 8.360 nan 0.000 0.452 94 S N 0.316 115.912 115.700 -0.172 0.000 2.575 94 S HA 0.337 4.807 4.470 0.000 0.000 0.215 94 S C 0.810 175.241 174.600 -0.281 0.000 0.966 94 S CA -0.252 57.830 58.200 -0.196 0.000 0.911 94 S CB 0.364 63.450 63.200 -0.191 0.000 0.780 94 S HN 0.226 nan 8.310 nan 0.000 0.514 95 A N 1.804 124.400 122.820 -0.373 0.000 2.462 95 A HA 0.607 4.928 4.320 0.000 0.000 0.243 95 A C -0.038 177.408 177.584 -0.231 0.000 1.076 95 A CA -0.324 51.446 52.037 -0.444 0.000 0.773 95 A CB -0.131 18.556 19.000 -0.522 0.000 1.010 95 A HN 0.550 nan 8.150 nan 0.000 0.493 96 I N 2.374 122.827 120.570 -0.195 0.000 2.362 96 I HA 0.388 4.558 4.170 0.000 0.000 0.289 96 I C -0.360 175.710 176.117 -0.079 0.000 0.994 96 I CA -0.613 60.622 61.300 -0.109 0.000 1.158 96 I CB 1.674 39.620 38.000 -0.090 0.000 1.315 96 I HN 0.397 nan 8.210 nan 0.000 0.451 97 V N 6.723 126.612 119.914 -0.042 0.000 2.555 97 V HA 0.450 4.571 4.120 0.000 0.000 0.302 97 V C -0.232 175.868 176.094 0.009 0.000 1.038 97 V CA -0.361 61.933 62.300 -0.010 0.000 0.887 97 V CB 1.958 33.801 31.823 0.034 0.000 0.991 97 V HN 0.814 nan 8.190 nan 0.000 0.434 98 N N 3.800 122.509 118.700 0.014 0.000 2.347 98 N HA 0.206 4.946 4.740 0.000 0.000 0.253 98 N C 0.987 176.514 175.510 0.028 0.000 1.274 98 N CA 0.262 53.321 53.050 0.016 0.000 0.941 98 N CB 0.860 39.354 38.487 0.012 0.000 1.200 98 N HN 0.739 nan 8.380 nan 0.000 0.514 99 E N -0.723 119.490 120.200 0.021 0.000 2.333 99 E HA -0.175 4.175 4.350 0.000 0.000 0.198 99 E C 0.173 176.789 176.600 0.026 0.000 1.007 99 E CA 0.599 57.013 56.400 0.023 0.000 0.845 99 E CB 0.050 29.759 29.700 0.015 0.000 0.766 99 E HN 0.557 nan 8.360 nan 0.000 0.507 100 D N -0.430 119.986 120.400 0.027 0.000 2.264 100 D HA -0.085 4.555 4.640 0.000 0.000 0.208 100 D C 1.295 177.619 176.300 0.041 0.000 0.966 100 D CA 1.266 55.282 54.000 0.027 0.000 0.864 100 D CB 0.045 40.859 40.800 0.024 0.000 0.933 100 D HN 0.289 nan 8.370 nan 0.000 0.499 101 G N -0.737 108.102 108.800 0.064 0.000 2.157 101 G HA2 -0.228 3.732 3.960 0.000 0.000 0.239 101 G HA3 -0.228 3.732 3.960 0.000 0.000 0.239 101 G C 0.157 175.162 174.900 0.175 0.000 0.982 101 G CA 0.315 45.480 45.100 0.108 0.000 0.650 101 G HN 0.347 nan 8.290 nan 0.000 0.527 102 L N 0.211 121.502 121.223 0.113 0.000 2.344 102 L HA 0.679 5.019 4.340 0.000 0.000 0.272 102 L C 0.777 177.666 176.870 0.031 0.000 1.035 102 L CA -1.190 53.709 54.840 0.098 0.000 0.807 102 L CB 1.496 43.585 42.059 0.050 0.000 1.237 102 L HN -0.015 nan 8.230 nan 0.000 0.442 103 L N 1.738 122.939 121.223 -0.038 0.000 2.290 103 L HA 0.264 4.604 4.340 0.000 0.000 0.284 103 L C 0.147 176.998 176.870 -0.031 0.000 1.078 103 L CA -0.308 54.476 54.840 -0.094 0.000 0.815 103 L CB 0.736 42.675 42.059 -0.200 0.000 1.162 103 L HN 0.547 nan 8.230 nan 0.000 0.435 104 E N 1.838 122.021 120.200 -0.028 0.000 2.354 104 E HA 0.359 4.709 4.350 0.000 0.000 0.269 104 E C 0.865 177.467 176.600 0.003 0.000 1.036 104 E CA 0.618 57.009 56.400 -0.016 0.000 0.876 104 E CB 1.106 30.789 29.700 -0.028 0.000 1.009 104 E HN 0.822 nan 8.360 nan 0.000 0.416 105 G N 2.672 111.477 108.800 0.008 0.000 2.345 105 G HA2 -0.278 3.683 3.960 0.000 0.000 0.218 105 G HA3 -0.278 3.683 3.960 0.000 0.000 0.218 105 G C 0.330 175.245 174.900 0.025 0.000 1.058 105 G CA -0.388 44.725 45.100 0.022 0.000 0.632 105 G HN 0.448 nan 8.290 nan 0.000 0.508 106 L N 2.313 123.550 121.223 0.023 0.000 2.384 106 L HA 0.393 4.733 4.340 0.000 0.000 0.258 106 L C -0.827 176.040 176.870 -0.006 0.000 1.266 106 L CA 0.144 54.983 54.840 -0.002 0.000 1.162 106 L CB -0.128 41.914 42.059 -0.029 0.000 1.375 106 L HN 0.189 nan 8.230 nan 0.000 0.420 107 D N 1.848 122.247 120.400 -0.002 0.000 2.412 107 D HA 0.463 5.103 4.640 0.000 0.000 0.276 107 D C -0.286 176.013 176.300 -0.000 0.000 1.196 107 D CA -0.250 53.750 54.000 -0.001 0.000 0.905 107 D CB 1.185 41.986 40.800 0.001 0.000 1.081 107 D HN 0.413 nan 8.370 nan 0.000 0.502 108 E N -0.029 120.170 120.200 -0.002 0.000 2.310 108 E HA 0.573 4.923 4.350 0.000 0.000 0.243 108 E C -0.868 175.734 176.600 0.003 0.000 1.027 108 E CA -0.877 55.523 56.400 -0.000 0.000 0.887 108 E CB 1.499 31.198 29.700 -0.003 0.000 1.828 108 E HN 0.008 nan 8.360 nan 0.000 0.456 109 L N 0.847 122.072 121.223 0.004 0.000 2.286 109 L HA 0.605 4.945 4.340 0.000 0.000 0.265 109 L C -1.886 174.990 176.870 0.010 0.000 1.012 109 L CA -1.765 53.080 54.840 0.008 0.000 0.818 109 L CB 0.565 42.629 42.059 0.008 0.000 1.337 109 L HN 0.492 nan 8.230 nan 0.000 0.438 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P CA 0.000 63.111 63.100 0.019 0.000 0.800 110 P CB 0.000 31.713 31.700 0.022 0.000 0.726